Identifying optimal solvents for reactions using quantum mechanics and computer-aided molecular design
A new iterative hybrid methodology, incorporating quantum mechanics (QM) calculations and a computationally inexpensive computer-aided molecular design (CAMD) methodology, QM-CAMD, for identification of optimal solvents for reactions is presented. The methodology has been applied to a Menschutkin re...
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Imperial College London
2011
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| Online Access: | http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.543356 |